Isoamyl salicylate
PubChem CID: 6874
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| Compound Synonyms | Isoamyl salicylate, 87-20-7, Isopentyl 2-Hydroxybenzoate, 3-Methylbutyl 2-hydroxybenzoate, Isoamyl o-hydroxybenzoate, Isopentyl salicylate, 3-Methylbutyl salicylate, Benzoic acid, 2-hydroxy-, 3-methylbutyl ester, Salicylic acid, isopentyl ester, Isopentyl o-hydroxybenzoate, Orchidee, Sanfoin, Isopentyl-2-hydroxyphenyl methanoate, FEMA No. 2084, 3-Methylbutyl o-hydroxybenzoate, iso-amyl salicylate, NSC 7952, 34377-38-3, Isoamyl salicylate (natural), Tressane, Isoamylester kyseliny salicylove, Trefle, Trefol, 2-Hydroxybenzoic acid, 3-methylbutyl ester, UNII-M25E4ZMR0N, EINECS 201-730-4, M25E4ZMR0N, Iso Amyl Salicylate, BRN 2580465, Isoamylester kyseliny salicylove [Czech], AI3-00378, NSC-7952, ISOAMYL SALICYLATE [MI], AMYL SALICYLATE [MART.], DTXSID9041655, ISOAMYL SALICYLATE [FCC], Benzoic acid, o-hydroxy, 3-methylbutyl ester, ISOAMYL SALICYLATE [FHFI], ISOPENTYL ALCOHOL, SALICYLATE, AMYL SALICYLATE (MART.), isopentylsalicylat, MFCD00020037, isoamyl salicylic acid, Salicylic Acid Isoamyl Ester, SCHEMBL113328, WLN: QR BVO2Y1&1, (3-methyl-1-butyl) salicylate, CHEMBL2260718, DTXCID7021655, NSC7952, CHEBI:173601, 3-Methylbutyl 2-hydroxybenzoic acid, BBL027857, STL373056, AKOS015856348, DS-17837, Isoamyl salicylate, natural, >=98%, FCC, NS00012665, E78224, Q2214309, Isoamyl Salicylate (contains 2-Methylbutyl Salicylate), Salicylic acid isoamyl ester (contains 2-Methylbutyl salicylate), Isoamyl salicylate, 3-Methylbutyl o-hydroxybenzoate, 3-Methylbutyl salicylate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Shikimic acids and derivatives, Simple phenolic acids |
| Deep Smiles | CCCCOC=O)cccccc6O)))))))))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Isolated from fruit aromasand is) also present in rum and black tea. Flavouring agent. Isoamyl salicylate is found in tea, alcoholic beverages, and fruits. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 201.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylbutyl 2-hydroxybenzoate |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.6 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H16O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | PMGCQNGBLMMXEW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 2-Hydroxybenzoic acid, 3-methylbutyl ester, 3-Methylbutyl 2-hydroxybenzoate, 3-Methylbutyl o-hydroxybenzoate, 3-Methylbutyl salicylate, Benzoic acid, 2-hydroxy-, 3-methylbutyl ester, Benzoic acid, o-hydroxy, 3-methylbutyl ester, FEMA 2084, Isoamyl o-hydroxybenzoate, Isoamyl salicylate, Isopentyl o-hydroxybenzoate, Isopentyl salicylate, Isopentyl-2-hydroxyphenyl methanoate, Orchidee, Salicylic acid, isopentyl ester, Sanfoin, Trefle, Trefol, Tressane, Isoamyl salicylic acid, 3-Methylbutyl O-hydroxybenzoate, Benzoic acid, O-hydroxy, 3-methylbutyl ester, Isoamyl O-hydroxybenzoate, Isopentyl O-hydroxybenzoate, 3-Methylbutyl 2-hydroxybenzoic acid, isoamyl salicylate |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, cO |
| Compound Name | Isoamyl salicylate |
| Kingdom | Organic compounds |
| Exact Mass | 208.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 208.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H16O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-6,9,13H,7-8H2,1-2H3 |
| Smiles | CC(C)CCOC(=O)C1=CC=CC=C1O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | o-Hydroxybenzoic acid esters |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Pistacia Lentiscus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699105